N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide

C21H36N2O4 — CID 130319946

IUPACN-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide
SMILESCC(C)COC(C)(C)CCC(C)(C)NC(=O)CC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C21H36N2O4/c1-15(2)14-27-21(7,8)12-11-19(3,4)22-16(24)13-20(5,6)23-17(25)9-10-18(23)26/h9-10,15H,11-14H2,1-8H3,(H,22,24)
InChIKeyBTFDSIPBIYCMFP-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.21
Rot. Bonds10

About N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide

N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide (PubChem CID 130319946) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide
PubChem CID130319946
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC NameN-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide
SMILESCC(C)COC(C)(C)CCC(C)(C)NC(=O)CC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C21H36N2O4/c1-15(2)14-27-21(7,8)12-11-19(3,4)22-16(24)13-20(5,6)23-17(25)9-10-18(23)26/h9-10,15H,11-14H2,1-8H3,(H,22,24)
InChIKeyBTFDSIPBIYCMFP-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-methyl-3-[2-methyl-2-(2-methylpropoxy)propoxy]butyl]pyrrole-2,5-dione
CID 155076992
2-[3-(2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-N'-methylacetohydrazide
CID 174277873
4-(2,5-dioxopyrrol-1-yl)-4-methylpentanoic acid
CID 62044403
1-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]pyrrole-2,5-dione
CID 91346844
CID 171851641
CID 171851641
N-(1-amino-2-methylpropan-2-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 119522663
5-(2,5-dioxopyrrol-1-yl)-1-methoxy-3,3,5-trimethyl-1-oxohexane-2-sulfonic acid
CID 88855994
ethane;4-methyl-N-[2-methyl-4-[2-methyl-4-[[2-(methylamino)-2-oxoethyl]amino]butan-2-yl]oxybutan-2-yl]pentanamide
CID 156817336
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
N-(1-amino-2-methylpropan-2-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 119522662
N-(4-hydroxy-2-methylbutan-2-yl)-3-methylpentanamide
CID 114875470
(2,5-dihydroxypyrrol-1-yl) 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylpropoxy]-3-methylbutanoate
CID 123555350

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide?
The IUPAC name of N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide (CID 130319946) is N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide.
What is the SMILES notation for N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide?
The canonical SMILES for N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide is CC(C)COC(C)(C)CCC(C)(C)NC(=O)CC(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide?
The InChIKey is BTFDSIPBIYCMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4/c1-15(2)14-27-21(7,8)12-11-19(3,4)22-16(24)13-20(5,6)23-17(25)9-10-18(23)26/h9-10,15H,11-14H2,1-8H3,(H,22,24).
What are the key properties of N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide?
N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide has a molecular weight of 380.53 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-5-(2-methylpropoxy)hexan-2-yl]-3-(2,5-dioxopyrrol-1-yl)-3-methylbutanamide is sourced from PubChem (CID 130319946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).